element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:43:01 -247.405291 0.568672 BFGS: 1 15:43:02 -247.444974 0.567255 BFGS: 2 15:43:03 -247.580040 0.552119 BFGS: 3 15:43:03 -247.636236 0.536267 BFGS: 4 15:43:05 -247.703402 0.520727 BFGS: 5 15:43:05 -247.776775 0.511411 BFGS: 6 15:43:07 -247.854521 0.500466 BFGS: 7 15:43:08 -247.933148 0.486373 BFGS: 8 15:43:09 -248.010160 0.469343 BFGS: 9 15:43:10 -248.083376 0.455302 BFGS: 10 15:43:11 -248.149046 0.434493 BFGS: 11 15:43:12 -248.209598 0.412154 BFGS: 12 15:43:13 -248.264214 0.387997 BFGS: 13 15:43:14 -248.312486 0.362198 BFGS: 14 15:43:16 -248.354432 0.334952 BFGS: 15 15:43:17 -248.390367 0.305973 BFGS: 16 15:43:18 -248.420741 0.275668 BFGS: 17 15:43:19 -248.446428 0.245616 BFGS: 18 15:43:20 -248.468323 0.214291 BFGS: 19 15:43:21 -248.487970 0.181236 BFGS: 20 15:43:22 -248.507557 0.151500 BFGS: 21 15:43:23 -248.528142 0.144552 BFGS: 22 15:43:23 -248.552173 0.141898 BFGS: 23 15:43:24 -248.581481 0.139132 BFGS: 24 15:43:25 -248.601844 0.128964 BFGS: 25 15:43:26 -248.621002 0.122175 BFGS: 26 15:43:26 -248.631638 0.112171 BFGS: 27 15:43:27 -248.639878 0.083645 BFGS: 28 15:43:28 -248.647053 0.066425 BFGS: 29 15:43:28 -248.649635 0.049701 BFGS: 30 15:43:29 -248.650836 0.033789 BFGS: 31 15:43:30 -248.651509 0.020354 BFGS: 32 15:43:31 -248.652002 0.017417 BFGS: 33 15:43:31 -248.652306 0.011614 BFGS: 34 15:43:32 -248.652396 0.010830 BFGS: 35 15:43:33 -248.652486 0.008977 BFGS: 36 15:43:33 -248.652534 0.008747 BFGS: 37 15:43:34 -248.652572 0.007297 BFGS: 38 15:43:35 -248.652596 0.007174 BFGS: 39 15:43:36 -248.652605 0.007299 BFGS: 40 15:43:37 -248.652618 0.007263 BFGS: 41 15:43:38 -248.652627 0.006876 BFGS: 42 15:43:38 -248.652636 0.006398 BFGS: 43 15:43:39 -248.652645 0.006075 BFGS: 44 15:43:40 -248.652657 0.005960 BFGS: 45 15:43:40 -248.652673 0.006200 BFGS: 46 15:43:41 -248.652690 0.006745 BFGS: 47 15:43:41 -248.652704 0.007233 BFGS: 48 15:43:42 -248.652716 0.007370 BFGS: 49 15:43:42 -248.652728 0.007088 BFGS: 50 15:43:43 -248.652740 0.006427 BFGS: 51 15:43:43 -248.652752 0.005569 BFGS: 52 15:43:44 -248.652767 0.005964 BFGS: 53 15:43:44 -248.652787 0.006639 BFGS: 54 15:43:44 -248.652816 0.006596 BFGS: 55 15:43:44 -248.652857 0.007336 BFGS: 56 15:43:45 -248.652913 0.009463 BFGS: 57 15:43:45 -248.652978 0.009011 BFGS: 58 15:43:45 -248.653035 0.005591 BFGS: 59 15:43:45 -248.653068 0.005453 BFGS: 60 15:43:45 -248.653087 0.004900 BFGS: 61 15:43:45 -248.653099 0.004601 BFGS: 62 15:43:45 -248.653112 0.004537 BFGS: 63 15:43:45 -248.653124 0.005915 BFGS: 64 15:43:45 -248.653139 0.006615 BFGS: 65 15:43:45 -248.653163 0.006264 BFGS: 66 15:43:45 -248.653193 0.006263 BFGS: 67 15:43:45 -248.653220 0.004154 BFGS: 68 15:43:45 -248.653237 0.002327 BFGS: 69 15:43:46 -248.653243 0.001017 BFGS: 70 15:43:46 -248.653243 0.000807 BFGS: 71 15:43:46 -248.653244 0.000293 BFGS: 72 15:43:46 -248.653244 0.000213 BFGS: 73 15:43:46 -248.653244 0.000138 BFGS: 74 15:43:46 -248.653244 0.000077 BFGS: 75 15:43:46 -248.653244 0.000030 BFGS: 76 15:43:46 -248.653244 0.000016 BFGS: 77 15:43:46 -248.653244 0.000011 BFGS: 78 15:43:46 -248.653244 0.000009 BFGS: 79 15:43:46 -248.653244 0.000006 BFGS: 80 15:43:46 -248.653244 0.000003 BFGS: 81 15:43:46 -248.653244 0.000001 BFGS: 82 15:43:47 -248.653244 0.000000 BFGS: 83 15:43:47 -248.653244 0.000000 BFGS: 84 15:43:47 -248.653244 0.000000 BFGS: 85 15:43:47 -248.653244 0.000000 BFGS: 86 15:43:47 -248.653244 0.000000 BFGS: 87 15:43:47 -248.653244 0.000000 BFGS: 88 15:43:48 -248.653244 0.000000 Minimization converged after 88 steps. Maximum force component: 7.727248480833382e-09 eV/Angstrom Maximum stress component: 3.427512521714248e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.28315501e-01] [6.66666663e-01 3.33333337e-01 5.71684499e-01] [3.33333330e-01 6.66666670e-01 5.74653423e-01] [6.66666663e-01 3.33333337e-01 4.25346577e-01] [1.34804940e-01 8.65195060e-01 5.00620809e-01] [1.34804940e-01 2.69609889e-01 5.00620809e-01] [7.30390111e-01 8.65195060e-01 5.00620809e-01] [8.65195054e-01 1.34804946e-01 4.99379191e-01] [2.69609883e-01 1.34804946e-01 4.99379191e-01] [8.65195054e-01 7.30390117e-01 4.99379191e-01] [2.06710992e-01 7.93289008e-01 6.26095744e-01] [2.06710992e-01 4.13421994e-01 6.26095744e-01] [5.86578006e-01 7.93289008e-01 6.26095744e-01] [7.93289001e-01 2.06710999e-01 3.73904256e-01] [4.13421988e-01 2.06710999e-01 3.73904256e-01] [7.93289001e-01 5.86578012e-01 3.73904256e-01] [2.07153197e-01 7.92846803e-01 3.75414358e-01] [2.07153197e-01 4.14306403e-01 3.75414358e-01] [5.85693597e-01 7.92846803e-01 3.75414358e-01] [7.92846797e-01 2.07153203e-01 6.24585642e-01] [4.14306397e-01 2.07153203e-01 6.24585642e-01] [7.92846797e-01 5.85693603e-01 6.24585642e-01] [6.18759108e-01 9.98245171e-01 2.89123966e-01] [1.75482928e-03 6.20513947e-01 2.89123966e-01] [3.79486053e-01 3.81240892e-01 2.89123966e-01] [9.98245164e-01 6.18759115e-01 7.10876034e-01] [6.20513941e-01 1.75483595e-03 7.10876034e-01] [3.81240885e-01 3.79486059e-01 7.10876034e-01] [3.81240885e-01 1.75483595e-03 7.10876034e-01] [9.98245164e-01 3.79486059e-01 7.10876034e-01] [6.20513941e-01 6.18759115e-01 7.10876034e-01] [1.75482928e-03 3.81240892e-01 2.89123966e-01] [3.79486053e-01 9.98245171e-01 2.89123966e-01] [6.18759108e-01 6.20513947e-01 2.89123966e-01] [7.59168174e-01 7.58297506e-01 1.68923115e-01] [2.41702494e-01 8.70677899e-04 1.68923115e-01] [9.99129322e-01 2.40831826e-01 1.68923115e-01] [7.58297499e-01 7.59168181e-01 8.31076885e-01] [8.70671232e-04 2.41702501e-01 8.31076885e-01] [2.40831819e-01 9.99129329e-01 8.31076885e-01] [2.40831819e-01 2.41702501e-01 8.31076885e-01] [7.58297499e-01 9.99129329e-01 8.31076885e-01] [8.70671232e-04 7.59168181e-01 8.31076885e-01] [2.41702494e-01 2.40831826e-01 1.68923115e-01] [9.99129322e-01 7.58297506e-01 1.68923115e-01] [7.59168174e-01 8.70677899e-04 1.68923115e-01] [5.76229846e-01 9.09176369e-01 5.67517459e-02] [9.08236312e-02 6.67053487e-01 5.67517459e-02] [3.32946513e-01 4.23770154e-01 5.67517459e-02] [9.09176362e-01 5.76229853e-01 9.43248254e-01] [6.67053481e-01 9.08236378e-02 9.43248254e-01] [4.23770147e-01 3.32946519e-01 9.43248254e-01] [4.23770147e-01 9.08236378e-02 9.43248254e-01] [9.09176362e-01 3.32946519e-01 9.43248254e-01] [6.67053481e-01 5.76229853e-01 9.43248254e-01] [9.08236312e-02 4.23770154e-01 5.67517459e-02] [3.32946513e-01 9.09176369e-01 5.67517459e-02] [5.76229846e-01 6.67053487e-01 5.67517459e-02]] cellpar = Cell([[9.810432473116569, -1.1009035130731382e-17, 2.7824055693947182e-37], [-4.905216236558284, 8.496083743830749, -2.128822219166614e-37], [2.126056285036306e-36, 1.456380220533676e-36, 15.836208956037414]]) forces = [[ 2.17661249e-30 -5.58519026e-31 -3.98936291e-09] [-8.06152775e-31 5.58519026e-31 3.98936291e-09] [ 1.53169027e-30 -1.53592732e-30 5.56930816e-09] [-1.61230555e-30 1.11703805e-30 -5.56930816e-09] [-1.18475184e-10 6.84016793e-11 -2.02941155e-09] [ 1.32104685e-26 -1.36803359e-10 -2.02941155e-09] [ 1.18475184e-10 6.84016793e-11 -2.02941155e-09] [ 1.18475184e-10 -6.84016793e-11 2.02941155e-09] [-1.18475184e-10 -6.84016793e-11 2.02941155e-09] [-1.32104685e-26 1.36803359e-10 2.02941155e-09] [ 2.47077496e-09 -1.42650259e-09 9.44390959e-10] [ 2.55775819e-25 2.85300517e-09 9.44390959e-10] [-2.47077496e-09 -1.42650259e-09 9.44390959e-10] [-2.47077496e-09 1.42650259e-09 -9.44390959e-10] [ 2.47077496e-09 1.42650259e-09 -9.44390959e-10] [-2.55775819e-25 -2.85300517e-09 -9.44390959e-10] [-1.56808759e-10 9.05335790e-11 2.99011388e-09] [-5.63729157e-27 -1.81067158e-10 2.99011388e-09] [ 1.56808759e-10 9.05335790e-11 2.99011388e-09] [ 1.56808759e-10 -9.05335790e-11 -2.99011388e-09] [-1.56808759e-10 -9.05335790e-11 -2.99011388e-09] [-1.02123169e-26 1.81067158e-10 -2.99011388e-09] [-4.29591698e-09 1.30566436e-09 2.40958998e-10] [ 1.01721998e-09 -4.37320542e-09 2.40958998e-10] [ 3.27869700e-09 3.06754106e-09 2.40958998e-10] [ 3.27869700e-09 -3.06754106e-09 -2.40958998e-10] [-4.29591698e-09 -1.30566436e-09 -2.40958998e-10] [ 1.01721998e-09 4.37320542e-09 -2.40958998e-10] [ 4.29591698e-09 -1.30566436e-09 -2.40958998e-10] [-1.01721998e-09 4.37320542e-09 -2.40958998e-10] [-3.27869700e-09 -3.06754106e-09 -2.40958998e-10] [-3.27869700e-09 3.06754106e-09 2.40958998e-10] [ 4.29591698e-09 1.30566436e-09 2.40958998e-10] [-1.01721998e-09 -4.37320542e-09 2.40958998e-10] [-7.52847734e-09 2.41479171e-09 -1.36516669e-09] [ 1.67296770e-09 -7.72724848e-09 -1.36516669e-09] [ 5.85550964e-09 5.31245677e-09 -1.36516669e-09] [ 5.85550964e-09 -5.31245677e-09 1.36516669e-09] [-7.52847734e-09 -2.41479171e-09 1.36516669e-09] [ 1.67296770e-09 7.72724848e-09 1.36516669e-09] [ 7.52847734e-09 -2.41479171e-09 1.36516669e-09] [-1.67296770e-09 7.72724848e-09 1.36516669e-09] [-5.85550964e-09 -5.31245677e-09 1.36516669e-09] [-5.85550964e-09 5.31245677e-09 -1.36516669e-09] [ 7.52847734e-09 2.41479171e-09 -1.36516669e-09] [-1.67296770e-09 -7.72724848e-09 -1.36516669e-09] [-1.75368185e-10 3.26962239e-09 -2.60489104e-10] [-2.74389196e-09 -1.78668450e-09 -2.60489104e-10] [ 2.91926014e-09 -1.48293789e-09 -2.60489104e-10] [ 2.91926014e-09 1.48293789e-09 2.60489104e-10] [-1.75368185e-10 -3.26962239e-09 2.60489104e-10] [-2.74389196e-09 1.78668450e-09 2.60489104e-10] [ 1.75368185e-10 -3.26962239e-09 2.60489104e-10] [ 2.74389196e-09 1.78668450e-09 2.60489104e-10] [-2.91926014e-09 1.48293789e-09 2.60489104e-10] [-2.91926014e-09 -1.48293789e-09 -2.60489104e-10] [ 1.75368185e-10 3.26962239e-09 -2.60489104e-10] [ 2.74389196e-09 -1.78668450e-09 -2.60489104e-10]] stress = [-8.50902893e-12 -8.50902893e-12 -3.42751252e-11 2.93157109e-33 6.77017343e-33 -1.96460764e-27] energy per atom = -4.287124894829779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0